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Molecule
Benzyltrimethylammonium Chloride
CAS: 56-93-9 · C10H16ClN
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 56-93-9
- Molecular Formula
- C10H16ClN
- Molecular Mass
- 185.70 g/mol
Identifiers
CAS Registry Number
56-93-9
SMILES
C[N+](C)(C)Cc1ccccc1.[Cl-]
InChI Key
KXHPPCXNWTUNSB-UHFFFAOYSA-M
InChI
InChI=1S/C10H16N.ClH/c1-11(2,3)9-10-7-5-4-6-8-10;/h4-8H,9H2,1-3H3;1H/q+1;/p-1
Names and Synonyms
- Benzyltrimethylammonium Chloride Synonym
- Benzenemethanaminium, N,N,N-trimethyl-, chloride (1:1) Synonym
- Ammonium, benzyltrimethyl-, chloride Synonym
- Benzyltrimethylammonium chloride Synonym
- Benzenemethanaminium, N,N,N-trimethyl-, chloride Synonym
- Trimethylbenzylammonium chloride Synonym
- BTM Synonym
- TMBAC Synonym
- Hipochem Migrator J Synonym
- Variquat B 200 Synonym
- BTMAC 100 Synonym
- Marcor 716 Synonym
- BTMAC 50 Synonym
- Amberlite IRC 178(Cl) Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 185.70 g/mol | CAS Common Chemistry |
| 185.69799999999998 g/mol | RDKit | |
| 185.698 g/mol | RDKit | |
| 185.695 g/mol | chempirical lib | |
| Density | 1.07 g/cm³ | CAS Common Chemistry |
| 1.07 g/cm3 @ 20 °C | CAS Common Chemistry | |
| Canonical SMILES | [Cl-].C=1C=CC(=CC1)C[N+](C)(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C10H16N.ClH/c1-11(2,3)9-10-7-5-4-6-8-10;/h4-8H,9H2,1-3H3;1H/q+1;/p-1 | CAS Common Chemistry |
| InChI Key | InChIKey=KXHPPCXNWTUNSB-UHFFFAOYSA-M | CAS Common Chemistry |
| Melting Point | 243 °C | CAS Common Chemistry |
| Name | Benzyltrimethylammonium chloride | CAS Common Chemistry |
| Heavy Atom Count | 12 | RDKit |
| Hydrogen Bond Acceptors | 0 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 0.0 Ų | RDKit |
| LogP | -1.1031999999999984 | RDKit |
| -1.1032 | RDKit | |
| Molar Refractivity | 48.17840000000004 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.4 | RDKit |
| Exact Mass | 185.097127192 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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0 ppm
| Shift (ppm) | DEPT | Assignment |
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Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
External Resources
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MW = 185.70 g/mol; density = 1.070 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C10H16ClN.
